Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_2257_bgbmin.cif
# energy = 3.500771
#FD = 26.29 T-atoms/1000 Angstroms^3

_cell_length_a           10.6734
_cell_length_b           10.6734
_cell_length_c           4.6256
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.54393 0.15908 0.81677
O O_11_1 0.39739 0.00000 1.00000
O O_11_2 0.54522 0.27261 0.33333
O O_11_3 0.56198 0.12397 0.50000
O O_11_4 0.44264 0.22132 0.83333

_iza_sc_Energy_eV_TO2 = 3.500771

_iza_sc_FrameworkDensity = 26.295000

_iza_sc_avgTD10 = 1421.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 49 82 128 184 239 307 393 478 566 681 806 912

loop_
_iza_sc_VertexSymbols
4.8.4.8_{7}.8_{3}.8_{5}

#MMJT_TO_anneal_parms 9 10.673399573 4.625640851 0.543933119 0.159075810 0.816773814 0.397388432 0.272611258 0.123966073 0.221318475 3.500770744
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 25 0
# 0 31 0
# 0 36 0
# 0 39 0

Viewer

181a_1_2257 Dupes Run TOTOPOL

CIF file